[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate

C30H29BrO5 — CID 124541062

IUPAC[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C30H29BrO5/c1-29(2)13-21(32)26-23(15-29)36-24-16-30(3,4)14-22(33)27(24)25(26)17-9-11-18(12-10-17)35-28(34)19-7-5-6-8-20(19)31/h5-12,25H,13-16H2,1-4H3
InChIKeyWPZLAJRRJWIAFR-UHFFFAOYSA-N
MW549.46 g/mol
LogP7.07
Rot. Bonds3

About [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate

[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate (PubChem CID 124541062) has the molecular formula C30H29BrO5 and a molecular weight of 549.46 g/mol. Its IUPAC name is [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate
PubChem CID124541062
Molecular FormulaC30H29BrO5
Molecular Weight549.46 g/mol
Exact Mass548.12
IUPAC Name[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C30H29BrO5/c1-29(2)13-21(32)26-23(15-29)36-24-16-30(3,4)14-22(33)27(24)25(26)17-9-11-18(12-10-17)35-28(34)19-7-5-6-8-20(19)31/h5-12,25H,13-16H2,1-4H3
InChIKeyWPZLAJRRJWIAFR-UHFFFAOYSA-N
XLogP7.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
CID 1072894
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-methoxybenzoate
CID 3996936
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228377
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094316

Frequently Asked Questions

What is the IUPAC name of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate?
The IUPAC name of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate (CID 124541062) is [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate?
The canonical SMILES for [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate?
The InChIKey is WPZLAJRRJWIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrO5/c1-29(2)13-21(32)26-23(15-29)36-24-16-30(3,4)14-22(33)27(24)25(26)17-9-11-18(12-10-17)35-28(34)19-7-5-6-8-20(19)31/h5-12,25H,13-16H2,1-4H3.
What are the key properties of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate?
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate has a molecular weight of 549.46 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate is sourced from PubChem (CID 124541062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).